[2,2':6',2''-Terpyridine]-4'-carboxylic acid

Introduction

CAS No. :	148332-36-9	MDL No. :	MFCD04114290
Formula :	C16H11N3O2	Boiling Point :	No data available
Linear Structure Formula :	HO2CC5H2N(C5H4N)2	InChI Key :	ZYTWXMBGOUJDHJ-UHFFFAOYSA-N
M.W :	277.28	Pubchem ID :	2762749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.66
TPSA :	75.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	1.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.323 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.563 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.69
Solubility :	0.000571 mg/ml ; 0.00000206 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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